ergo
|
Macros | |
#define | __CVERSION__ |
Functions | |
static int | pw91x_isgga (void) |
static int | pw91x_read (const char *conf_line) |
static real | pw91x_energy (const FunDensProp *dp) |
static void | pw91x_first (FunFirstFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | pw91x_second (FunSecondFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | pw91x_third (FunThirdFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | pw91x_fourth (FunFourthFuncDrv *ds, real factor, const FunDensProp *dp) |
static void | pw91x_first_helper (real rhoa, real grada, real *res) |
static void | pw91x_second_helper (real rhoa, real grada, real *res) |
static void | pw91x_third_helper (real rhoa, real grada, real *res) |
static void | pw91x_fourth_helper (real rhoa, real grada, real *res) |
Variables | |
Functional | Pw91xFunctional |
PW91X implementation.
Automatically generated code implementing PW91X functional and its derivatives. It is generated by func-codegen.pl being a part of a "Automatic code generation framework for analytical functional derivative evaluation", Pawel Salek, 2005
This functional is connected by making following changes:
This functional has been generated from following input: ---— cut here ----— This is exchange PW91x functional of
J.P. Perdew, in Proceedings of the 21st Annual International Symposium on the Electronic Structure of Solids, edited by P. Ziesche and H. Eschrig (akademie Verlag, Berlin 1991).
Cx: -3/4*(6/PI)^(1/3); alpha: -3/2*(3/(4*PI))^(1/3); b: 0.0042; c: 1.6455; d: 4; bet: 5*((36*PI)^(-5/3));
x(r,g) := g*r^(-4/3); F0(x):=b*x^2-(b-bet)*x^2*exp(-c*x^2)-10^(-6)*x^d; F1(x):=1+6*b*x*asinh(x)-(10^(-6)*x^d)/(alpha);
F91(x) := alpha - F0(x)/F1(x);
Fb88(x) := alpha - b*x^2/(1 + 6*b*x*asinh(x));
Fd(x) := alpha;
Ex(r,g) := r^(4/3)*F91( x(r,g) );
K(rhoa,grada,rhob,gradb,gradab):= Ex(rhoa,grada) +Ex(rhob,gradb);
------ cut here -------
#define __CVERSION__ |
|
static |
References ASINH, FunDensProp_::grada, FunDensProp_::gradb, POW, FunDensProp_::rhoa, and FunDensProp_::rhob.
|
static |
References ASINH, POW, and SQRT.
Referenced by pw91x_first().
|
static |
References FunFourthFuncDrv::df0001, FunFourthFuncDrv::df0002, FunFourthFuncDrv::df0003, FunFourthFuncDrv::df0004, FunFourthFuncDrv::df0010, FunFourthFuncDrv::df0020, FunFourthFuncDrv::df0030, FunFourthFuncDrv::df0040, FunFourthFuncDrv::df0100, FunFourthFuncDrv::df0101, FunFourthFuncDrv::df0102, FunFourthFuncDrv::df0103, FunFourthFuncDrv::df0200, FunFourthFuncDrv::df0201, FunFourthFuncDrv::df0202, FunFourthFuncDrv::df0300, FunFourthFuncDrv::df0301, FunFourthFuncDrv::df0400, FunFourthFuncDrv::df1000, FunFourthFuncDrv::df1010, FunFourthFuncDrv::df1020, FunFourthFuncDrv::df1030, FunFourthFuncDrv::df2000, FunFourthFuncDrv::df2010, FunFourthFuncDrv::df2020, FunFourthFuncDrv::df3000, FunFourthFuncDrv::df3010, FunFourthFuncDrv::df4000, FABS, FunDensProp_::grada, FunDensProp_::gradb, pw91x_fourth_helper(), FunDensProp_::rhoa, and FunDensProp_::rhob.
References ASINH, POW, and SQRT.
Referenced by pw91x_fourth().
|
static |
|
static |
References fun_set_hf_weight.
|
static |
References FunSecondFuncDrv::df0001, FunSecondFuncDrv::df0002, FunSecondFuncDrv::df0010, FunSecondFuncDrv::df0020, FunSecondFuncDrv::df0100, FunSecondFuncDrv::df0101, FunSecondFuncDrv::df0200, FunSecondFuncDrv::df1000, FunSecondFuncDrv::df1010, FunSecondFuncDrv::df2000, FABS, FunDensProp_::grada, FunDensProp_::gradb, pw91x_second_helper(), FunDensProp_::rhoa, and FunDensProp_::rhob.
References ASINH, POW, and SQRT.
Referenced by pw91x_second().
|
static |
References FunThirdFuncDrv::df0001, FunThirdFuncDrv::df0002, FunThirdFuncDrv::df0003, FunThirdFuncDrv::df0010, FunThirdFuncDrv::df0020, FunThirdFuncDrv::df0030, FunThirdFuncDrv::df0100, FunThirdFuncDrv::df0101, FunThirdFuncDrv::df0102, FunThirdFuncDrv::df0200, FunThirdFuncDrv::df0201, FunThirdFuncDrv::df0300, FunThirdFuncDrv::df1000, FunThirdFuncDrv::df1010, FunThirdFuncDrv::df1020, FunThirdFuncDrv::df2000, FunThirdFuncDrv::df2010, FunThirdFuncDrv::df3000, FABS, FunDensProp_::grada, FunDensProp_::gradb, pw91x_third_helper(), FunDensProp_::rhoa, and FunDensProp_::rhob.
References ASINH, POW, and SQRT.
Referenced by pw91x_third().
Functional Pw91xFunctional |